(E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one

C22H15BrCl2O2S — CID 24961835

IUPAC(E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
SMILESCOc1ccc(S/C(=C/c2ccc(Cl)cc2Cl)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrCl2O2S/c1-27-18-8-10-19(11-9-18)28-21(12-15-4-7-17(24)13-20(15)25)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3/b21-12+
InChIKeyCNFCLGVKCFNREB-CIAFOILYSA-N
MW494.24 g/mol
LogP7.78
Rot. Bonds6

About (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one (PubChem CID 24961835) has the molecular formula C22H15BrCl2O2S and a molecular weight of 494.24 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
PubChem CID24961835
Molecular FormulaC22H15BrCl2O2S
Molecular Weight494.24 g/mol
Exact Mass491.94
IUPAC Name(E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
SMILESCOc1ccc(S/C(=C/c2ccc(Cl)cc2Cl)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrCl2O2S/c1-27-18-8-10-19(11-9-18)28-21(12-15-4-7-17(24)13-20(15)25)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3/b21-12+
InChIKeyCNFCLGVKCFNREB-CIAFOILYSA-N
XLogP7.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.24
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one (CID 24961835) is (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one is COc1ccc(S/C(=C/c2ccc(Cl)cc2Cl)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one?
The InChIKey is CNFCLGVKCFNREB-CIAFOILYSA-N. The full InChI is InChI=1S/C22H15BrCl2O2S/c1-27-18-8-10-19(11-9-18)28-21(12-15-4-7-17(24)13-20(15)25)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3/b21-12+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one has a molecular weight of 494.24 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).